64 Lattice="70.0 0.0 0.0 0.0 70.0 0.0 0.0 0.0 70.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.72326437306474 stress="0.0003532766000837466 8.997555881785408e-05 1.5962565557013667e-05 8.997555881785408e-05 0.0002661387278205629 1.549112182527833e-05 1.5962565557013667e-05 1.549112182527833e-05 0.0003192212992999619" free_energy=-67.72326437306474 pbc="F F F" N 34.56397420 34.99275202 35.14327565 0.03152326 0.03079644 0.04658659 H 36.02923534 36.53057424 35.99040944 3.26068450 4.23323632 -0.53576789 N 37.19367265 37.37105268 35.34614370 -0.25230682 -0.58879763 4.25360157 B 38.83703241 38.40839490 36.07296183 0.81551351 -1.37464121 -2.64167462 H 37.50046210 34.81247121 36.71842853 -0.00743673 -0.02962610 0.00142293 O 39.36198632 36.39910873 38.20976019 0.86172372 3.99685957 -0.60885308 B 35.05955295 37.69611857 37.63816222 1.08877212 -1.60820337 -2.44200843 B 35.75038519 38.79354996 38.99340362 -4.82183311 2.40518223 6.02133624 O 39.83208780 35.54398440 35.39224442 6.70214148 1.23585522 5.41539800 O 40.92064627 36.14337124 36.38949240 -1.51215804 -3.22083890 -4.47849274 B 42.30036270 37.10402450 34.64578640 -1.81349928 -1.45425573 -2.10006089 B 43.25423881 37.98681958 35.71575802 1.94244118 1.76357481 1.93352593 B 42.28844416 34.85181078 37.27794415 -3.91919025 1.89378162 -2.61947618 N 44.15023223 36.68774531 38.27997653 -0.69184168 0.34771258 0.61580065 H 40.14086921 37.47155902 37.36253741 -4.83340504 -3.06782586 0.45761958 O 41.34229247 39.03697852 38.96650594 1.25397545 -1.45477859 5.98829719 N 34.76164024 40.32042799 34.68659949 1.30128778 1.20209169 1.87615018 O 35.81009175 41.31218457 36.18579309 6.48840923 0.95703015 -3.93204354 B 37.31490696 42.29116722 35.17222541 -2.29860060 -0.99864483 5.13220629 H 38.66587602 43.33048331 36.04900080 -2.25162845 -3.08689152 -1.11717939 N 37.30299348 40.43073146 37.11494348 -1.37205436 0.97167396 -0.28839681 N 38.98100638 40.81606091 38.56903990 0.30485532 0.07964794 -1.10108463 H 34.97883510 42.82051798 37.47814057 3.52157498 1.77357771 2.15014389 O 36.30159094 43.47536556 38.26547696 -3.59622275 -1.51700218 -2.12794592 B 40.03766719 39.82212179 34.50513329 -1.14100029 -0.45300889 3.76080090 B 41.16760704 41.94128565 35.83446225 -2.56019152 -0.49278714 1.24869161 H 42.50533860 42.77777861 34.62740855 1.98235048 -0.83905297 5.84133311 O 43.83707049 42.99509662 35.50183073 -4.61208644 -0.72067065 -3.15701059 H 41.70600535 40.03721095 37.35922582 -0.30665613 0.30119247 0.04293501 N 43.65417751 41.15559070 38.72341582 -0.04158337 -0.07926546 -0.10778870 N 39.95407059 42.29181429 37.12148359 3.04949482 0.21425115 -4.11913373 B 40.91670414 43.38772033 39.15814845 -7.89547993 5.25167608 -4.19782079 N 34.53560772 35.33873521 40.16467718 1.20831246 0.92722141 0.78619819 B 36.10305861 36.55068132 41.26512008 -1.50229407 0.97805966 4.64843718 H 37.68308710 37.33534052 40.46090755 -1.25009665 0.39781095 2.68924398 H 38.93425518 38.32905032 40.98793609 -1.79609956 -1.16177860 -1.08348343 O 37.28804657 34.78257920 42.12485736 -1.49036220 2.25455536 -1.10070870 H 38.81343681 36.92635229 44.07275836 -0.05351705 -0.01406878 0.05114952 O 35.03552192 37.23706523 42.68612122 4.99550262 -2.83413582 -6.35302265 H 36.16538921 38.90988989 43.51985696 0.58809579 0.36656491 -0.25771471 H 40.34042885 35.06914128 40.48261901 1.76784894 7.55132379 5.75558732 O 41.13420169 35.87748057 41.11564686 0.56634309 -5.69638962 -4.85236296 B 42.49226524 37.48856974 39.70921660 -2.74086450 5.81708331 -2.65753244 H 44.12510857 38.99069741 40.74117349 -0.76873786 -0.68913737 -0.47401709 H 42.43288544 35.45830515 42.59995528 4.02676254 1.99133299 4.06376603 N 43.46163651 36.02827995 43.64756722 -3.72138748 -2.09315897 -3.78505045 O 40.37593195 37.32599836 42.20571561 -2.79715011 -1.94780680 -1.60908598 B 41.49167362 38.80086729 43.85064496 2.67262683 4.22152879 -4.05813010 N 34.78872369 39.50353876 40.41309496 4.41072015 -2.46827731 -5.62146679 N 36.51609298 41.18364446 41.05895155 7.31624127 7.34830835 -5.30869047 N 37.25533356 42.00170909 40.34085782 -6.70327680 -7.69832357 6.33816176 H 38.75455828 44.03544131 41.86870638 -0.03620409 0.01898153 -0.00793116 N 37.82693353 39.74784506 42.62238122 -0.37116113 1.10674674 0.52463415 O 38.72505929 41.31066122 43.84778229 -0.65326608 -0.97604349 -0.59190392 H 35.40862760 42.86579349 42.05342859 1.77765166 2.71788309 3.04443336 B 36.17839541 44.03633476 43.36177402 -1.78432694 -2.71454274 -3.05053240 B 40.32075640 40.37601933 40.27773985 5.77939452 -1.28723768 0.22341209 N 41.25085649 40.93941685 41.68192323 -2.84748017 -2.61726227 -1.09014790 B 42.00888009 42.73620475 39.72398407 12.05917864 -5.33878926 6.37330312 O 43.92543643 43.09262065 40.57932435 -4.62895713 -0.46049907 -1.96716956 O 42.12597836 39.72029630 42.83283094 -4.44480607 -0.98472828 1.46136564 O 43.81261953 41.42834498 44.00009347 0.21173641 0.16181939 0.12192929 N 40.39550720 42.45007315 42.55360486 1.82343213 -2.20587396 -1.09835358 O 41.54439364 43.90200740 43.81340974 -0.29143221 -0.34301559 -0.32542904